methyl 2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]acetate

• ChemBase ID: 218830
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCC(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C20H17NO5/c1-12-17(23)14-9-6-10-15(20(24)21-11-16(22)25-2)19(14)26-18(12)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: SGAWOGSJMWWKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]acetate

Database IDs

• PubChem SID: 164274740
• PubChem CID: 16408776

CALCULATED PROPERTIES

• Acid pKa: 13.4214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0611293
• LogD (pH = 7.4): 2.0611289
• Log P: 2.0611293
• Molar Refractivity: 96.1571 cm^3
• Polarizability: 36.24973 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds